CID 99436

3-aminophenyl dimethylsulphamate

Structural Information

Molecular Formula

C₈H₁₂N₂O₃S

SMILES

CN(C)S(=O)(=O)OC1=CC=CC(=C1)N

InChI

InChI=1S/C8H12N2O3S/c1-10(2)14(11,12)13-8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3

InChIKey

YQIMOZJQJCPIHG-UHFFFAOYSA-N

Compound name

(3-aminophenyl) N,N-dimethylsulfamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 216.05687 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.064146	143.4
[M+Na]+	239.046088	151.1
[M-H]-	215.049594	148.4
[M+NH4]+	234.090693	162.2
[M+K]+	255.020028	149.8
[M+H-H2O]+	199.054130	136.9
[M+HCOO]-	261.055071	164.1
[M+CH3COO]-	275.070721	190.7
[M+Na-2H]-	237.031536	148.0
[M]+	216.05632142	146.4
[M]-	216.05741858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe